Dear Wei Xia,
Sorry for the delayed response. I've been on a three week holiday in
Australia after the ICMRBS conference in San Diego, but I'm back now
and can respond better to queries about relax. I've had a better look
at the 'relax_fit.py' sample script and the relax code and the feature
you are asking about is not fully activated yet. I had this scenario
in the back of my mind when coding this part of relax, but I never
completed it. But if you are prepared to be persistent with me, I
think I can quickly develop this code for you.
These changes will need to go into the 1.3 repository line, which can
be obtained by typing one of:
$ svn co svn://svn.gna.org/svn/relax/1.3 relax-1.3
or if this doesn't work:
$ svn co http://svn.gna.org/svn/relax/1.3 relax-1.3
You will need the Subversion program installed to do this. Actually,
I'll create a special branch for this code. Done. Ok, so instead
type one of:
$ svn co svn://svn.gna.org/svn/relax/branches/spectral_errors
or:
$ svn co http://svn.gna.org/svn/relax/branches/spectral_errors
You'll then have a copy of the code in the directory
'spectral_errors'. The way I would plan on doing this is to convert
the 'noe.error()' user function which is part of the NOE analysis into
a more generic 'spectrum.error()' so that the relaxation curve fitting
can use this function as well. With this idea, it would be necessary
for you to measure the RMSD of the base plane noise in many regions of
each spectrum and then input a value reasonable for the errors in the
random coil region of your spectra. If this error is input for each
spectrum, then these can be used for the Monte Carlo simulation error
analysis. What do you think?
Regards,
Edward
On Thu, Sep 11, 2008 at 5:59 PM, xia,wei <weixia1984@xxxxxxxxxxxxx> wrote:
Hello,
I have tried to use the relax standard script to do curve-fitting for T1.
However I just got one set of relaxation data(/i.e./ 5ms X 1, 120ms X 1,
240ms X1 ......), is it possible to use the
script to fit the data?
Could anybody give me some suggestion how to do it?
Thanks!
--
====================
Xia,Wei
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Hong Kong
P.R.China
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Re: One set data for curve-fitting!